Metal incorporated aminothiazole-derived compounds: synthesis, density function theory analysis,in vitroantibacterial and antioxidant evaluation

Abstract

The present study advocates the combined experimental and computational study of metal-based aminothiazole-derived Schiff base ligands. The structure and electronic properties of ligands have been experimentally studied by spectroscopic methods (UV-Vis, FT-IR, 1 H-NMR and 13 C-NMR), mass spectrometry, elemental analysis and theoretically by density function theory (DFT). Computational calculations employing the B3LYP/6-31 + G(d,p) functional of DFT were executed to explore the optimized geometrical structures of ligands along with geometric parameters, molecular electrostatic potential (MEP) surfaces and frontier molecular orbital (FMO) energies. Global reactivity parameters estimated from FMO energy gaps signified the bioactive nature of ligands. The synthesized ligands were used for chelation with 3 d -transition metals [VO(IV), Cr(III), Fe(II), Co(II), Ni(II), Cu(II) and Zn(II)] in 1 : 2 (metal : ligand) molar ratio. The spectral and magnetic results confirmed the formation of octahedral geometry around all the divalent and trivalent metal centres, whereas the tetravalent vanadyl centres were confirmed to have square-pyramidal geometry. All the as-synthesized compounds were investigated for in vitro antibacterial potential against two Gram-negative ( Salmonella typhimurium and Escherichia coli ) and two Gram-positive ( Bacillus subtilis and Staphylococcus aureus ) bacteria. Antibacterial assay results displayed pronounced activity, and their activity is comparable to that of a standard drug (streptomycin). The antioxidant potential of these compounds was assessed by employing diphenyl picryl hydrazide radical scavenging activity. The results displayed that all the metal chelates have exhibited more bioactivity in contrast with free ligands. The chelation was the main reason for their enhanced bioactivity. These results indicated that the thiazole metal-based compounds could be exploited as antioxidant and antimicrobial candidates.

Efficient and tunable enhancement of NLO performance for indaceno-based donor moiety in A-π-D-π-D-π-A type first DSSC design by end-capped acceptors

“…Molecular electrostatic potential (MEP) studies showed the electrophilic substitution locations of the proposed combination, allowing reaction regions to be anticipated [44]. The colors red, blue, and green represent the negative, positive, and neutral areas of the MEP sections, respectively (Fig.…”

Theoretical Design of Efficient Small Molecules with sp2 Hybridized Nitrogen at Varying Positions for Organic Pull Push (ON/OFF) Solar Switches

“…The pattern of electron density within atoms and bonds across atoms is calculated using natural (localized) orbitals [48]. NBO profiling is used to identify electron acceptors and donor in various sections of the molecules [49]. This method can be used to inject dye electrons into the semiconductor's bandgap, with the C group acting as an anchoring factor.…”

Ternary Transition Metal Complexes with an Azo-Imine Ligand and 2,2’-Bipyridine: Characterization, Computational Calculations, and Acetylcholinesterase Inhibition Activities

“…Common global descriptors of chemical reactivity of biologically active derivatives can be discussed using DFT methods. [24][25][26] The study presents the synthesis, characterization, DFT calculation for the assignment of experimental IR and UV-Vis spectra and acetylcholinesterase inhibition effects of mononuclear ternary transition metal complexes (1-5) derived from azo-imine ligand 2-[(hydroxyimino) methyl]-4-[-phenyldiazenyl]phenol, H 2 L and 2,2'-bipyridine (bipy) as co-ligand (Figure 1) on AChEs of adults and nymphs of Ricania simulans. Because cell extract provides the closest composition to the cell medium, R. simulans extracts were used in the inhibition studies.…”